2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C34H20F3N3O2S — CID 59052830

About 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 59052830) has the molecular formula C34H20F3N3O2S and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 59052830
• Molecular Formula: C34H20F3N3O2S
• Molecular Weight: 591.61 g/mol
• Exact Mass: 591.12
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)s1
• InChI: InChI=1S/C34H20F3N3O2S/c1-33(34(35,36)37)29(28(21-40)32(42-33)25(19-38)20-39)15-14-26-12-13-27(43-26)16-22-17-30(23-8-4-2-5-9-23)41-31(18-22)24-10-6-3-7-11-24/h2-18H,1H3/b15-14+
• InChIKey: MOGKLRSKYDZCDO-CCEZHUSRSA-N
• XLogP: 8.73
• TPSA: 89.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 59052830) is 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)s1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is MOGKLRSKYDZCDO-CCEZHUSRSA-N. The full InChI is InChI=1S/C34H20F3N3O2S/c1-33(34(35,36)37)29(28(21-40)32(42-33)25(19-38)20-39)15-14-26-12-13-27(43-26)16-22-17-30(23-8-4-2-5-9-23)41-31(18-22)24-10-6-3-7-11-24/h2-18H,1H3/b15-14+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 591.61 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 59052830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).